(3S,5R,8R,9R,10S,13S,14S,17S)-17-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethenyl-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C28H50O2Si — CID 169292522

IUPAC(3S,5R,8R,9R,10S,13S,14S,17S)-17-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethenyl-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC=C[C@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)O[Si](C)(C)C(C)(C)C)CC[C@@H]32)C1
InChIInChI=1S/C28H50O2Si/c1-9-28(29)17-15-21-20(18-28)10-11-23-22(21)14-16-27(6)24(12-13-25(23)27)19(2)30-31(7,8)26(3,4)5/h9,19-25,29H,1,10-18H2,2-8H3/t19?,20-,21+,22-,23-,24-,25+,27-,28+/m1/s1
InChIKeySVJBSFRCCGMJIE-TZRNXTAPSA-N
MW446.79 g/mol
LogP7.58
Rot. Bonds4

About (3S,5R,8R,9R,10S,13S,14S,17S)-17-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethenyl-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,5R,8R,9R,10S,13S,14S,17S)-17-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethenyl-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 169292522) has the molecular formula C28H50O2Si and a molecular weight of 446.79 g/mol. Its IUPAC name is (3S,5R,8R,9R,10S,13S,14S,17S)-17-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethenyl-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5R,8R,9R,10S,13S,14S,17S)-17-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethenyl-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID169292522
Molecular FormulaC28H50O2Si
Molecular Weight446.79 g/mol
Exact Mass446.36
IUPAC Name(3S,5R,8R,9R,10S,13S,14S,17S)-17-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethenyl-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC=C[C@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)O[Si](C)(C)C(C)(C)C)CC[C@@H]32)C1
InChIInChI=1S/C28H50O2Si/c1-9-28(29)17-15-21-20(18-28)10-11-23-22(21)14-16-27(6)24(12-13-25(23)27)19(2)30-31(7,8)26(3,4)5/h9,19-25,29H,1,10-18H2,2-8H3/t19?,20-,21+,22-,23-,24-,25+,27-,28+/m1/s1
InChIKeySVJBSFRCCGMJIE-TZRNXTAPSA-N
XLogP7.58
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.79
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,5R,8R,9R,10S,13S,14S,17S)-17-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethenyl-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,8R,9R,10S,13S,14S,17S)-17-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethenyl-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5R,8R,9R,10S,13S,14S,17S)-17-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethenyl-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 169292522) is (3S,5R,8R,9R,10S,13S,14S,17S)-17-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethenyl-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5R,8R,9R,10S,13S,14S,17S)-17-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethenyl-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5R,8R,9R,10S,13S,14S,17S)-17-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethenyl-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is C=C[C@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)O[Si](C)(C)C(C)(C)C)CC[C@@H]32)C1.
What is the InChIKey of (3S,5R,8R,9R,10S,13S,14S,17S)-17-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethenyl-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is SVJBSFRCCGMJIE-TZRNXTAPSA-N. The full InChI is InChI=1S/C28H50O2Si/c1-9-28(29)17-15-21-20(18-28)10-11-23-22(21)14-16-27(6)24(12-13-25(23)27)19(2)30-31(7,8)26(3,4)5/h9,19-25,29H,1,10-18H2,2-8H3/t19?,20-,21+,22-,23-,24-,25+,27-,28+/m1/s1.
What are the key properties of (3S,5R,8R,9R,10S,13S,14S,17S)-17-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethenyl-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,5R,8R,9R,10S,13S,14S,17S)-17-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethenyl-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 446.79 g/mol, XLogP of 7.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8R,9R,10S,13S,14S,17S)-17-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethenyl-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 169292522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).